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ASINEX-ZINC00877742

 MMsINC code: MMs00204501
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1c2c(ncnc2NCCC(C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H24N4OS/c1-11(2)5-6-20-17-16-15(21-10-22-17)13-7-12-9-24-19(3,4)8-14(12)23-18(13)25-16/h7,10-11H,5-6,8-9H2,1-4H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=65.2031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.88456  SlogP: 4.81517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222372  Sterimol/B1: 2.12146  Sterimol/B2: 2.95994  Sterimol/B3: 3.71174
  Sterimol/B4: 7.22209  Sterimol/L: 20.3368 
 
 Surface and Volume Properties
  Accessible surface: 629.289  Positive charged surface: 441.594  Negative charged surface: 182.309  Volume: 345.875
  Hydrophobic surface: 426.169  Hydrophilic surface: 203.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.